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basis set convergence

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3 results in Keywords: basis set convergence

Theoretical and Computational Chemistry

Transition Moments Beyond the Electric-Dipole Approximation: Visualization and Basis Set Requirements

Martin van Horn, Nanna List, Trond Saue

Version 1 posted 22 February 2023

334

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Theoretical and Computational Chemistry

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

Manoj Kumar Kesharwani, Nitai Sylvetsky, Debashree Manna, Jan M.L. Martin

Version 2 posted 31 January 2018

867

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Theoretical and Computational Chemistry

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

Nitai Sylvetsky, Gershom Martin

Version 1 posted 30 April 2018

514

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